Information card for entry 4112312

Structure parameters

• Chemical name: 4,5:4',5'-Bis(bicyclo[2.2.2]octeno)-2,2'-bithiophene radical cation hexafluoroantimonate
• Formula: C20 H22 F6 S2 Sb
• Calculated formula: C20 H22 F6 S2 Sb
• SMILES: c1(cc2c(s1)C1CCC2CC1)c1cc2c(C3CCC2CC3)s1.F[Sb](F)(F)(F)(F)[F-]
• Title of publication: Crystal Structures and Spectroscopic Characterization of Radical Cations and Dications of Oligothiophenes Stabilized by Annelation with Bicyclo[2.2.2]octene Units: Sterically Segregated Cationic Oligothiophenes
• Authors of publication: Tohru Nishinaga; Atsushi Wakamiya; Daisuke Yamazaki; Koichi Komatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3163 - 3174
• a: 7.68 ± 0.005 Å
• b: 8.211 ± 0.005 Å
• c: 9.594 ± 0.005 Å
• α: 96.716 ± 0.005°
• β: 113.151 ± 0.005°
• γ: 107.298 ± 0.005°
• Cell volume: 511.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No